11319053 -OEChem-12031917423D 67 71 0 1 0 0 0 0 0999 V2000 6.6941 -0.1847 2.3232 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0896 4.7745 -0.1152 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6943 3.3011 -1.6045 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5987 3.4541 -1.0026 F 0 0 0 0 0 0 0 0 0 0 0 0 9.3134 -0.6900 1.7597 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6497 1.1823 0.7075 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3207 -0.5872 -2.2447 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6913 1.9613 0.5671 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0656 -1.4470 -0.9832 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8765 -0.0503 0.1244 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8846 1.1521 0.1019 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1178 -1.2500 -0.0946 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0211 1.7397 0.9014 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.2477 0.7106 0.9588 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8392 -0.9372 -0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7856 -1.1595 0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1943 -0.3991 -1.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5996 -0.6201 0.4566 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6416 -2.0304 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0305 -1.2813 -2.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5195 -0.8983 -0.1442 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7956 -1.9322 0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3255 -1.7942 0.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0342 0.4570 -0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6227 0.5735 0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7290 -1.0642 -1.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0642 -0.8993 0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2239 -0.4065 0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1159 2.5199 0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7194 1.2998 0.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9298 0.6901 0.7215 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0341 -0.6604 1.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4212 -1.3931 -1.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8767 -1.5888 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8712 3.5159 -0.5562 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3751 -0.9180 0.8316 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -1.6506 -1.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2506 -1.6153 0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7389 -1.4131 -0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8783 -0.4609 0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2758 -1.9136 -0.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3715 -0.2028 1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2468 -1.6327 1.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9418 -0.3379 -2.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8184 0.6193 -1.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5305 -0.2407 1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0157 -3.0267 -0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9129 -2.1786 1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5568 -0.8440 -2.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3883 -2.2791 -2.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8503 -1.0212 -1.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8412 -2.3739 -0.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2607 -2.6657 1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8935 -2.8039 0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2571 -1.4293 1.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8021 1.2054 -0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7310 0.0262 -1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2531 -1.4743 0.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1369 2.6047 0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4392 2.7422 1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2700 2.6599 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6771 -1.5791 -1.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3725 -2.4713 -0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0457 -2.0347 -2.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8261 -2.5154 0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7830 -1.6132 -0.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9477 -0.4576 0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 35 1 0 0 0 0 3 35 1 0 0 0 0 4 35 1 0 0 0 0 5 36 1 0 0 0 0 6 25 2 0 0 0 0 7 26 2 0 0 0 0 8 30 2 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 26 1 0 0 0 0 10 15 1 0 0 0 0 10 28 1 0 0 0 0 10 30 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 29 1 0 0 0 0 12 21 1 0 0 0 0 12 26 1 0 0 0 0 12 58 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 61 1 0 0 0 0 14 31 1 0 0 0 0 14 40 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 16 19 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 20 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 22 1 0 0 0 0 18 24 1 0 0 0 0 18 27 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 23 1 0 0 0 0 21 25 1 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 27 32 2 0 0 0 0 27 33 1 0 0 0 0 28 31 2 0 0 0 0 28 34 1 0 0 0 0 29 35 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 32 36 1 0 0 0 0 33 37 2 0 0 0 0 33 62 1 0 0 0 0 34 38 2 0 0 0 0 34 63 1 0 0 0 0 36 39 2 0 0 0 0 37 39 1 0 0 0 0 37 64 1 0 0 0 0 38 40 1 0 0 0 0 38 65 1 0 0 0 0 39 66 1 0 0 0 0 40 67 1 0 0 0 0 M END > DB12228 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CGDZXLJGHVKVIE-DNVCBOLYSA-N/SDF?record_type=3d > FC1=C(F)C(=CC=C1)[C@@H]1CC[C@@H](NC(=O)N2CCC(CC2)N2C(=O)NC3=C2C=CC=N3)C(=O)N(CC(F)(F)F)C1 > InChI=1S/C26H27F5N6O3/c27-18-4-1-3-17(21(18)28)15-6-7-19(23(38)36(13-15)14-26(29,30)31)33-24(39)35-11-8-16(9-12-35)37-20-5-2-10-32-22(20)34-25(37)40/h1-5,10,15-16,19H,6-9,11-14H2,(H,33,39)(H,32,34,40)/t15-,19-/m1/s1 > CGDZXLJGHVKVIE-DNVCBOLYSA-N > C26H27F5N6O3 > 566.523 > 566.206479785 > 4 > 67 > 52.42974912792381 > 1 > 2 > 0 > 0 > N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-{2-oxo-1H,2H,3H-imidazo[4,5-b]pyridin-1-yl}piperidine-1-carboxamide > 2.44 > 2.6310170006666667 > -3.78 > 0 > 5 > 0 > 13.266030624927692 > 10.687045785797533 > 3.1587965532247666 > 97.88 > 134.60000000000002 > 5 > 0 > 9.36e-02 g/l > (2S)-2-amino-4-[(2-ethanimidamidoethyl)sulfanyl]butanoic acid > 0 $$$$